3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 353312
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H16FN5O/c18-13-4-2-1-3-12(13)15-8-16(23-22-15)17(24)20-11-5-6-14-10(7-11)9-19-21-14/h1-4,8-9,11H,5-7H2,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: JORLRVNVEILZBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.072975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.072926
• LogD (pH = 7.4): 2.0642598
• Log P: 2.0731611
• 摩尔折射率: 89.2459 cm^3
• 极化性: 33.632355 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.08
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3